Screening and Improving Porous Materials for Ultradeep Desulfurization of Gasoline

Abstract

Herein, by screening 89 porous materials (metal–organic frameworks and covalent organic frameworks), the ultradeep desulfurization from model gasolines was investigated by the facile adsorptive approach by grand canonical Monte Carlo simulations. The accessible surface area and void fraction ratio of porous materials are of great significance for the ultradeep desulfurization of gasoline. ZnBDC, MOF-70, MOF-69C, UIO-66, Cd3BTB2, ZIF-77, ZIF-69, and ZIF-2 are identified with ultrahigh selectivity for thiophene/n-octane systems at 298 K and 10 kPa. The relationship between the loading amount of thiophene in materials and the difference of isosteric heat of thiophene and n-octane (or benzene) was confirmed. The pressure swing adsorption and temperature swing adsorption are considered to mimic the separation in industrial processes. Functionalization (impregnation) is an efficient route to boost the selectivity of removal of sulfur-containing compounds from gasoline. Adsorption and separation mechanisms for thiophene from gasolines are determined by the composition and inner structure of materials.

Efficient Method to Catch Adsorption Behavior: Understanding the Effect of Sodium Ions on Benzene/Thiophene Adsorption in Na‐FAU

“…[ 4,5 ] The element sulfur is found in gasoline in various forms, like mercaptans in the low boiling fraction, thiophene and its derivatives in the medium and heavy gasoline. [ 6 ] Although hydrodesulfurization (HDS) can effectively eliminate mercaptans and sulfides, it is not effective for thiophene, benzothiophene (BT) and its derivatives. [ 7 ] In addition, HDS reaction is usually carried out at high temperature (300–350 °C) and high hydrogen pressure (2–10 MPa) or even more severe conditions.…”